Vibrational Frequencies calculated at MP3=FULL/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1' |
1117 |
1048 |
0.00 |
|
|
|
2 |
A2" |
490 |
460 |
47.92 |
|
|
|
3 |
E' |
1455 |
1365 |
220.70 |
|
|
|
3 |
E' |
1455 |
1365 |
220.70 |
|
|
|
4 |
E' |
530 |
498 |
35.39 |
|
|
|
4 |
E' |
530 |
498 |
35.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2788.6 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 2616.6 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.